3-(BENZYLAMINO-METHYL)-6-BUTYL-1-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1H-PYRIDIN-2-ONE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key ZUDMJEHDXNDJCN-UHFFFAOYSA-N
Smiles CCCCC1=CC=C(CNCc2ccccc2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5
InChI
InChI=1S/C31H32N6O/c1-2-3-11-27-19-18-26(21-32-20-23-9-5-4-6-10-23)31(38)37(27)22-24-14-16-25(17-15-24)28-12-7-8-13-29(28)30-33-35-36-34-30/h4-10,12-19,32H,2-3,11,20-22H2,1H3,(H,33,34,35,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H32N6O
Molecular Weight 504.63
AlogP 5.48
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 86.8
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 38.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Angiotensin receptor
- 1.5-666806769.21 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 1.5-666806769.21 - - -

Cross References

Resources Reference
ChEMBL CHEMBL157759
PubChem 19012332
SureChEMBL SCHEMBL9337529
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